N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane

C27H29ClFN3O2 — CID 171635688

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane
SMILESC/C=C(\C=N\C)c1cc(Oc2cccc(C(=O)NCc3ccc(Cl)c(F)c3)c2C)ccn1.CC
InChIInChI=1S/C25H23ClFN3O2.C2H6/c1-4-18(15-28-3)23-13-19(10-11-29-23)32-24-7-5-6-20(16(24)2)25(31)30-14-17-8-9-21(26)22(27)12-17;1-2/h4-13,15H,14H2,1-3H3,(H,30,31);1-2H3/b18-4+,28-15+;
InChIKeyLBEPUTBDSNOXJJ-SVUUYJEKSA-N
MW482.00 g/mol
LogP7.03
Rot. Bonds7

About N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane

N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane (PubChem CID 171635688) has the molecular formula C27H29ClFN3O2 and a molecular weight of 482.00 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane
PubChem CID171635688
Molecular FormulaC27H29ClFN3O2
Molecular Weight482.00 g/mol
Exact Mass481.19
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane
SMILESC/C=C(\C=N\C)c1cc(Oc2cccc(C(=O)NCc3ccc(Cl)c(F)c3)c2C)ccn1.CC
InChIInChI=1S/C25H23ClFN3O2.C2H6/c1-4-18(15-28-3)23-13-19(10-11-29-23)32-24-7-5-6-20(16(24)2)25(31)30-14-17-8-9-21(26)22(27)12-17;1-2/h4-13,15H,14H2,1-3H3,(H,30,31);1-2H3/b18-4+,28-15+;
InChIKeyLBEPUTBDSNOXJJ-SVUUYJEKSA-N
XLogP7.03
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171634910
N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171635273
N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171634936
ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide
CID 171635234
N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane
CID 171635439
N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171635153
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]benzamide
CID 171635993
N-[(4-cyano-3-fluorophenyl)methyl]-2-methyl-3-[[2-(2-oxo-2-pyridin-3-ylethyl)-4-pyridinyl]oxy]benzamide
CID 171635157
N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide
CID 171634914
N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide
CID 171634935
ethane;N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide
CID 171635435
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(3-methylanilino)-4-pyridinyl]oxy]benzamide
CID 171635380

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane (CID 171635688) is N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane is C/C=C(\C=N\C)c1cc(Oc2cccc(C(=O)NCc3ccc(Cl)c(F)c3)c2C)ccn1.CC.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane?
The InChIKey is LBEPUTBDSNOXJJ-SVUUYJEKSA-N. The full InChI is InChI=1S/C25H23ClFN3O2.C2H6/c1-4-18(15-28-3)23-13-19(10-11-29-23)32-24-7-5-6-20(16(24)2)25(31)30-14-17-8-9-21(26)22(27)12-17;1-2/h4-13,15H,14H2,1-3H3,(H,30,31);1-2H3/b18-4+,28-15+;.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane?
N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane has a molecular weight of 482.00 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane is sourced from PubChem (CID 171635688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).